Types.h

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#ifndef INCLUDE_MOLASSEMBLER_SHARED_TYPES_H
#define INCLUDE_MOLASSEMBLER_SHARED_TYPES_H

#include "Molassembler/Export.h"
#include <cstddef>
#include <type_traits>

namespace Scine {

namespace Molassembler {

enum class MASM_EXPORT BondType : unsigned {
  Single,
  Double,
  Triple,
  Quadruple,
  Quintuple,
  Sextuple,
  Eta
};

constexpr unsigned nBondTypes = 7;

enum class MASM_EXPORT LengthUnit {
  Bohr,
  Angstrom
};

using AtomIndex = std::size_t;

struct MASM_EXPORT BondIndex {
  using const_iterator = const AtomIndex*;

  AtomIndex first;
  AtomIndex second;

  BondIndex();
  BondIndex(AtomIndex a, AtomIndex b) noexcept;

  bool contains(AtomIndex a) const;

  bool operator < (const BondIndex& other) const;
  bool operator == (const BondIndex& other) const;

  const_iterator begin() const;

  const_iterator end() const;
};

MASM_EXPORT std::size_t hash_value(const BondIndex& bond);

enum class MASM_EXPORT AtomEnvironmentComponents : unsigned {
  Connectivity = 0,
  ElementTypes = (1 << 0),
  BondOrders = (1 << 1),
  Shapes = (1 << 2),
  Stereopermutations = (1 << 3),
  All = ElementTypes | BondOrders | Shapes | Stereopermutations
};

} // namespace Molassembler
} // namespace Scine

/* Operators for bitmask-like manipulation of AtomEnvironmentComponents must be
 * at global scope, otherwise they can interfere with name lookup.
 */
constexpr inline bool operator & (
  const Scine::Molassembler::AtomEnvironmentComponents a,
  const Scine::Molassembler::AtomEnvironmentComponents b
) {
  using T = Scine::Molassembler::AtomEnvironmentComponents;
  return (
    static_cast<std::underlying_type_t<T>>(a)
    & static_cast<std::underlying_type_t<T>>(b)
  ) != 0;
}

constexpr inline Scine::Molassembler::AtomEnvironmentComponents operator | (
  const Scine::Molassembler::AtomEnvironmentComponents a,
  const Scine::Molassembler::AtomEnvironmentComponents b
) {
  using T = Scine::Molassembler::AtomEnvironmentComponents;

  return static_cast<T>(
    static_cast<std::underlying_type_t<T>>(a)
    | static_cast<std::underlying_type_t<T>>(b)
  );
}

#endif